3-pentyl-2-[(1E,3E)-5-[(2Z)-3-pentyl-2,3-dihydro-1,3-benzothiazol-2-ylidene]penta-1,3-dien-1-yl]-1,3-benzothiazol-3-ium iodide

• ChemBase ID: 297233
• Molecular Formular: C29H35IN2S2
• Molecular Mass: 602.63607
• Monoisotopic Mass: 602.12863913
• SMILES: CCCCC[n+]1c2ccccc2sc1/C=C/C=C/C=c\1/n(c2ccccc2s1)CCCCC.[I-]
• Canonical SMILES: CCCCC[n+]1c(/C=C/C=C/C=c/2\sc3c(n2CCCCC)cccc3)sc2c1cccc2.[I-]
• InChI: InChI=1S/C29H35N2S2.HI/c1-3-5-14-22-30-24-16-10-12-18-26(24)32-28(30)20-8-7-9-21-29-31(23-15-6-4-2)25-17-11-13-19-27(25)33-29;/h7-13,16-21H,3-6,14-15,22-23H2,1-2H3;1H/q+1;/p-1
• InChIKey: IDGJDXHDJJPLIE-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-pentyl-2-[(1E,3E)-5-[(2Z)-3-pentyl-2,3-dihydro-1,3-benzothiazol-2-ylidene]penta-1,3-dien-1-yl]-1,3-benzothiazol-3-ium iodide
• IUPAC Traditional name: 3-pentyl-2-[(1E,3E)-5-[(2Z)-3-pentyl-1,3-benzothiazol-2-ylidene]penta-1,3-dien-1-yl]-1,3-benzothiazol-3-ium iodide
• Synonyms: 3,3'-Di-n-pentylthiadicarbocyanine iodide

Database IDs

• CAS Number: 53213-96-0
• MDL Number: MFCD07433877
• PubChem SID: 180682764
• PubChem CID: 44669582

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 5.340613
• LogD (pH = 7.4): 5.340613
• Log P: 5.340613
• Molar Refractivity: 169.8886 cm^3
• Polarizability: 57.786594 Å^3
• Polar Surface Area: 7.12 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: ca 212°C dec.

Safety Information

• Storage Warning: Light Sensitive
• European Hazard Symbols: X
• Risk Statements: 22-36/37/38
• Safety Statements: 26-36/37-60
• TSCA Listed: 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H301-H315-H319-H335
• GHS Precautionary statements: P261-P301+P310-P305+P351+P338-P302+P352-P405-P501A

Product Information

• Purity: 96%